1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile

C10H6ClFN4 — CID 25473621

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C10H6ClFN4/c11-8-2-1-3-9(12)7(8)5-16-6-14-10(4-13)15-16/h1-3,6H,5H2
InChIKeyRSQIPQCKZMDEAF-UHFFFAOYSA-N
MW236.64 g/mol
LogP1.99
Rot. Bonds2

About 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 25473621) has the molecular formula C10H6ClFN4 and a molecular weight of 236.64 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID25473621
Molecular FormulaC10H6ClFN4
Molecular Weight236.64 g/mol
Exact Mass236.03
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C10H6ClFN4/c11-8-2-1-3-9(12)7(8)5-16-6-14-10(4-13)15-16/h1-3,6H,5H2
InChIKeyRSQIPQCKZMDEAF-UHFFFAOYSA-N
XLogP1.99
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.64
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile (CID 25473621) is 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is RSQIPQCKZMDEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN4/c11-8-2-1-3-9(12)7(8)5-16-6-14-10(4-13)15-16/h1-3,6H,5H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 236.64 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 25473621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).